ethyl 2-[2-(5-bromo-2-iodoanilino)ethoxy]acetate

C12H15BrINO3 — CID 114260627

IUPACethyl 2-[2-(5-bromo-2-iodoanilino)ethoxy]acetate
SMILESCCOC(=O)COCCNc1cc(Br)ccc1I
InChIInChI=1S/C12H15BrINO3/c1-2-18-12(16)8-17-6-5-15-11-7-9(13)3-4-10(11)14/h3-4,7,15H,2,5-6,8H2,1H3
InChIKeyUOHDPXDRGHVUFQ-UHFFFAOYSA-N
MW428.06 g/mol
LogP3.05
Rot. Bonds7

About ethyl 2-[2-(5-bromo-2-iodoanilino)ethoxy]acetate

ethyl 2-[2-(5-bromo-2-iodoanilino)ethoxy]acetate (PubChem CID 114260627) has the molecular formula C12H15BrINO3 and a molecular weight of 428.06 g/mol. Its IUPAC name is ethyl 2-[2-(5-bromo-2-iodoanilino)ethoxy]acetate.

Molecular Properties

Compound Nameethyl 2-[2-(5-bromo-2-iodoanilino)ethoxy]acetate
PubChem CID114260627
Molecular FormulaC12H15BrINO3
Molecular Weight428.06 g/mol
Exact Mass426.93
IUPAC Nameethyl 2-[2-(5-bromo-2-iodoanilino)ethoxy]acetate
SMILESCCOC(=O)COCCNc1cc(Br)ccc1I
InChIInChI=1S/C12H15BrINO3/c1-2-18-12(16)8-17-6-5-15-11-7-9(13)3-4-10(11)14/h3-4,7,15H,2,5-6,8H2,1H3
InChIKeyUOHDPXDRGHVUFQ-UHFFFAOYSA-N
XLogP3.05
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.06
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

N-(3-bromophenyl)-2-methoxyacetamide
CID 885967
Methyl 2-[(3-bromophenyl)amino]propanoate
CID 5014346
[2-(4-Bromoanilino)-2-oxoethyl] 2-acetamidopropanoate
CID 2894495
N-(3-bromophenyl)-2-ethoxyacetamide
CID 2162636
Ethyl [(4-bromophenyl)amino]acetate
CID 302643
Ethyl 2-((3-bromophenyl)amino)acetate
CID 302657
methyl N-(4-bromophenyl)glycinate
CID 974071
Ethyl (4-Bromoanilino)(Oxo)Acetate
CID 2794843
Acetamide, N-(4-bromophenyl)-2-acetoxy-
CID 531946
Ethyl2-(3-bromophenylamino)-2-oxoacetate
CID 3413520
Alanine, N-(4-bromophenyl)-, ethyl ester
CID 13532088
Ethyl 2-(4-bromo-3-fluoro-anilino)acetate
CID 65435733

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-(5-bromo-2-iodoanilino)ethoxy]acetate?
The IUPAC name of ethyl 2-[2-(5-bromo-2-iodoanilino)ethoxy]acetate (CID 114260627) is ethyl 2-[2-(5-bromo-2-iodoanilino)ethoxy]acetate.
What is the SMILES notation for ethyl 2-[2-(5-bromo-2-iodoanilino)ethoxy]acetate?
The canonical SMILES for ethyl 2-[2-(5-bromo-2-iodoanilino)ethoxy]acetate is CCOC(=O)COCCNc1cc(Br)ccc1I.
What is the InChIKey of ethyl 2-[2-(5-bromo-2-iodoanilino)ethoxy]acetate?
The InChIKey is UOHDPXDRGHVUFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrINO3/c1-2-18-12(16)8-17-6-5-15-11-7-9(13)3-4-10(11)14/h3-4,7,15H,2,5-6,8H2,1H3.
What are the key properties of ethyl 2-[2-(5-bromo-2-iodoanilino)ethoxy]acetate?
ethyl 2-[2-(5-bromo-2-iodoanilino)ethoxy]acetate has a molecular weight of 428.06 g/mol, XLogP of 3.05, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-(5-bromo-2-iodoanilino)ethoxy]acetate is sourced from PubChem (CID 114260627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).